An improved atomistic simulation based mixed-mode cohesive zone law considering non-planar crack growth

A novel and improved atomistic simulation based cohesive zone law characterizing interfacial debonding is developed which explicitly accounts for the non-planarity of the crack propagation. Group of atoms in the simulation constituting cohesive zones which are used to obtain local stress and crack opening displacement data are determined dynamically during the non-planar crack growth as they cannot be determined apriori. The methodology is used to study the debonding of Σ5 (2 1 0)/[0 0 1] symmetric tilt grain boundary interface in a Cu bicrystal under several mixed mode loading conditions. Simulations show that such bicrystalline specimen exhibits three types of energy dissipative mechanisms – shear coupled GB migration (SCM) away from the crack-tips, change in spacial orientation of GB structural units rendering highly disordered grain boundary near the crack tips and brittle intergranular fracture. Which combination of these three deformation mechanism will be active influencing the degree of non-planarity of the crack propagation at various stages of loading depends on the loading mode-mixity. As the ratio of shear component of the loading parallel to the GB plane and normal to the tilt axis with respect to the normal loading increases (thereby increasing the mode-mixity), overall strain-to-failure also increases and SCM tends to become the dominant deformation mechanism. Through this framework, analytical functional forms and parameters describing cohesive laws for both normal and shear traction as a function of the mode-mixity of the loading and crack opening displacement are predicted.